PARAFAC and MCR-ALS approaches to the pKa determination of benzoic acid and its derivatives

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dc.contributor.authorSelimoglu, Faysal
dc.contributor.authorUnal, Nazangul
dc.contributor.authorErtekin, Zehra Ceren
dc.contributor.authorDinc, Erdal
dc.date.accessioned2024-02-23T14:16:11Z
dc.date.available2024-02-23T14:16:11Z
dc.date.issued2021
dc.departmentNEÜen_US
dc.description.abstractIn general, the identification of biological activities of a molecule requires the observation of its physicochemical characteristics with its molecular interactions in an organism. The acid-base ionization constant (or pKa) is one of the key parameters that shows the physicochemical behaviors of molecules used in pharmaceuticals, foods, cosmetics etc. Therefore, the development of new methods (or approaches) is necessary to get simple, rapid, inexpensive and reliable determination of the acidity constants of active and inactive ingredients used in commercial products. In this paper, new UV spectroscopic methods were developed for the first time, by applying parallel factor analysis (PARAFAC) and multivariate curve resolution-alternating least squares (MCR-ALS) to the pH-UV spectral data arrays for determining the pKa values of benzoic acid and its five derivatives (4-fluorobenzoic acid, thiosalicylic acid, anthranilic acid, phthalic acid, 4-aminobenzoic acid). The pH profiles obtained by the PARAFAC and MCR-ALS decomposition of the pH-UV data arrays were used for the quantitative estimation of the acid base ionization constants for the investigated compounds without classical titration procedure. We concluded that the proposed PARAFAC and MCR-ALS provided us an opportunity for simple and rapid pKa determination of relevant compounds, which have functional importance in pharmaceutical and food industries. (C) 2020 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipChemometrics Laboratory of Ankara University, Faculty of Pharmacy [10A3336001]; Research Fund of Necmettin Erbakan University [182015001]en_US
dc.description.sponsorshipThis work was carried out within the Chemometrics Laboratory of Ankara University, Faculty of Pharmacy, which was founded by Scientific Research Projects Coordination Unit of Ankara University, (Project No: 10A3336001). Authors acknowledge the financial support by Research Fund of Necmettin Erbakan University Project Number: 182015001.en_US
dc.identifier.doi10.1016/j.saa.2020.119253
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.pmid33302215en_US
dc.identifier.scopus2-s2.0-85097572161en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2020.119253
dc.identifier.urihttps://hdl.handle.net/20.500.12452/12550
dc.identifier.volume248en_US
dc.identifier.wosWOS:000608172000026en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.ispartofSpectrochimica Acta Part A-Molecular And Biomolecular Spectroscopyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBenzoic Aciden_US
dc.subjectBenzoic Acid Derivativesen_US
dc.subjectParafacen_US
dc.subjectMcr-Alsen_US
dc.subjectPka Determinationen_US
dc.titlePARAFAC and MCR-ALS approaches to the pKa determination of benzoic acid and its derivativesen_US
dc.typeArticleen_US

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